Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

1DQA

COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG, COA, AND NADP+

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004420	molecular_function	hydroxymethylglutaryl-CoA reductase (NADPH) activity
A	0005789	cellular_component	endoplasmic reticulum membrane
A	0008299	biological_process	isoprenoid biosynthetic process
A	0015936	biological_process	coenzyme A metabolic process
A	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
A	0050661	molecular_function	NADP binding
B	0004420	molecular_function	hydroxymethylglutaryl-CoA reductase (NADPH) activity
B	0005789	cellular_component	endoplasmic reticulum membrane
B	0008299	biological_process	isoprenoid biosynthetic process
B	0015936	biological_process	coenzyme A metabolic process
B	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
B	0050661	molecular_function	NADP binding
C	0004420	molecular_function	hydroxymethylglutaryl-CoA reductase (NADPH) activity
C	0005789	cellular_component	endoplasmic reticulum membrane
C	0008299	biological_process	isoprenoid biosynthetic process
C	0015936	biological_process	coenzyme A metabolic process
C	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
C	0050661	molecular_function	NADP binding
D	0004420	molecular_function	hydroxymethylglutaryl-CoA reductase (NADPH) activity
D	0005789	cellular_component	endoplasmic reticulum membrane
D	0008299	biological_process	isoprenoid biosynthetic process
D	0015936	biological_process	coenzyme A metabolic process
D	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
D	0050661	molecular_function	NADP binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	23
Details	BINDING SITE FOR RESIDUE COA A 101

Chain	Residue
A	MAH201
A	LYS722
A	HIS752
A	ASN755
A	SER852
A	LEU853
A	ALA856
A	LEU862
A	SER865
A	HIS866
A	HOH2178
A	GLU559
A	HOH2284
A	HOH2290
B	TYR479
B	GLU528
A	LEU562
A	ALA564
A	SER565
A	ASN567
A	ARG568
A	ARG571
A	VAL720

site_id	AC2
Number of Residues	19
Details	BINDING SITE FOR RESIDUE COA B 102

Chain	Residue
A	TYR479
A	GLU528
B	MAH202
B	GLU559
B	LEU562
B	ALA564
B	SER565
B	ASN567
B	ARG568
B	ARG571
B	VAL720
B	LYS722
B	HIS752
B	SER852
B	LEU853
B	SER865
B	HIS866
B	HOH2211
B	HOH2279

site_id	AC3
Number of Residues	19
Details	BINDING SITE FOR RESIDUE COA C 103

Chain	Residue
C	LEU562
C	ALA564
C	SER565
C	ASN567
C	ARG568
C	VAL720
C	LYS722
C	HIS752
C	SER852
C	LEU853
C	LEU862
C	SER865
C	HIS866
C	HOH2247
C	HOH2248
C	HOH2416
D	MAH203
D	TYR479
D	GLU528

site_id	AC4
Number of Residues	21
Details	BINDING SITE FOR RESIDUE COA D 104

Chain	Residue
C	MAH204
C	PRO477
C	TYR479
D	GLU559
D	LEU562
D	ALA564
D	SER565
D	ASN567
D	ARG568
D	ARG571
D	VAL720
D	LYS722
D	HIS752
D	ASN755
D	SER852
D	LEU853
D	LEU862
D	SER865
D	HIS866
D	HOH2265
D	HOH2384

site_id	AC5
Number of Residues	12
Details	BINDING SITE FOR RESIDUE MAH A 201

Chain	Residue
A	COA101
A	GLU559
A	LYS735
A	ALA751
A	ASN755
A	HOH2062
B	NAP2
B	ARG590
B	SER684
B	ASP690
B	LYS691
B	LYS692

site_id	AC6
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NAP A 1

Chain	Residue
A	GLY652
A	ASP653
A	ALA654
A	MET655
A	GLY656
A	MET657
A	ASN658
A	MET659
A	SER661
A	ASP690
A	LYS691
A	ASP767
A	GLY807
A	ALA826
A	HOH2168
A	HOH2272
B	MAH202
B	GLU559
B	HIS866
B	HOH2155
A	ARG590
A	SER626
A	ARG627
A	PHE628
A	SER651

site_id	AC7
Number of Residues	13
Details	BINDING SITE FOR RESIDUE MAH B 202

Chain	Residue
A	NAP1
A	ARG590
A	SER684
A	ASP690
A	LYS691
A	LYS692
B	COA102
B	GLU559
B	LYS735
B	ALA751
B	ASN755
B	HIS866
B	HOH2081

site_id	AC8
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAP B 2

Chain	Residue
A	MAH201
A	GLU559
A	HIS866
A	ASN870
A	HOH2288
B	ARG590
B	SER626
B	ARG627
B	PHE628
B	SER651
B	ASP653
B	ALA654
B	MET655
B	GLY656
B	MET657
B	ASN658
B	MET659
B	SER661
B	ASP690
B	LYS691
B	ASP767
B	VAL805
B	GLY806
B	GLY807
B	ALA826
B	HOH2171
B	HOH2266
B	HOH2267
B	HOH2268

site_id	AC9
Number of Residues	12
Details	BINDING SITE FOR RESIDUE MAH D 203

Chain	Residue
C	COA103
C	GLU559
C	LYS735
C	ALA751
C	ASN755
D	NAP4
D	ARG590
D	SER684
D	ASP690
D	LYS691
D	LYS692
D	HOH2001

site_id	BC1
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP C 3

Chain	Residue
C	MAH204
C	ARG590
C	SER626
C	ARG627
C	PHE628
C	SER651
C	GLY652
C	ASP653
C	ALA654
C	MET655
C	GLY656
C	MET657
C	ASN658
C	MET659
C	SER661
C	ASP690
C	LYS691
C	ASP767
C	GLY806
C	GLY807
C	ALA826
C	HOH2111
C	HOH2147
C	HOH2166
C	HOH2244
C	HOH2273
C	HOH2274
C	HOH2452
D	GLU559
D	HIS866
D	ASN870
D	ARG871

site_id	BC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE MAH C 204

Chain	Residue
C	NAP3
C	ARG590
C	SER684
C	ASP690
C	LYS691
C	LYS692
C	HOH2005
D	COA104
D	GLU559
D	LYS735
D	ALA751
D	ASN755

site_id	BC3
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP D 4

Chain	Residue
C	GLU559
C	HIS866
C	ASN870
C	ARG871
C	HOH2095
D	MAH203
D	ARG590
D	SER626
D	ARG627
D	PHE628
D	SER651
D	GLY652
D	ASP653
D	ALA654
D	MET655
D	GLY656
D	MET657
D	ASN658
D	MET659
D	SER661
D	ASP690
D	LYS691
D	ASP767
D	VAL805
D	GLY806
D	GLY807
D	ALA826
D	HOH2264
D	HOH2269
D	HOH2270
D	HOH2453
D	HOH2471

Functional Information from PROSITE/UniProt

site_id	PS00066
Number of Residues	15
Details	HMG_COA_REDUCTASE_1 Hydroxymethylglutaryl-coenzyme A reductases signature 1. RfQSrSGDaMGmNmI

Chain	Residue	Details
A	ARG646-ILE660

site_id	PS00318
Number of Residues	8
Details	HMG_COA_REDUCTASE_2 Hydroxymethylglutaryl-coenzyme A reductases signature 2. IGtVGGGT

Chain	Residue	Details
A	ILE802-THR809

site_id	PS01192
Number of Residues	14
Details	HMG_COA_REDUCTASE_3 Hydroxymethylglutaryl-coenzyme A reductases signature 3. ALaAghLvKSHMiH

Chain	Residue	Details
A	ALA856-HIS869

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	Active site: {"description":"Charge relay system","evidences":[{"source":"PubMed","id":"10698924","evidenceCode":"ECO:0000303"},{"source":"PubMed","id":"11349148","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Proton donor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10003","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	78
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11349148","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DQA","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	4
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"23186163","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	1
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"UniProtKB","id":"P00347","evidenceCode":"ECO:0000250"},{"source":"PubMed","id":"24275569","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	CSA1
Number of Residues	4
Details	a catalytic site defined by CSA, PubMed 11111074, 10698924

Chain	Residue	Details
A	LYS691
A	ASP767
B	GLU559
B	HIS866

site_id	CSA2
Number of Residues	4
Details	a catalytic site defined by CSA, PubMed 11111074, 10698924

Chain	Residue	Details
A	GLU559
A	HIS866
B	LYS691
B	ASP767

site_id	CSA3
Number of Residues	4
Details	a catalytic site defined by CSA, PubMed 11111074, 10698924

Chain	Residue	Details
D	LYS691
D	ASP767
C	GLU559
C	HIS866

site_id	CSA4
Number of Residues	4
Details	a catalytic site defined by CSA, PubMed 11111074, 10698924

Chain	Residue	Details
D	GLU559
D	HIS866
C	LYS691
C	ASP767

site_id	MCSA1
Number of Residues	4
Details	M-CSA 93

Chain	Residue	Details
A	GLU559	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	LYS691	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
A	ASP767	activator, electrostatic stabiliser, hydrogen bond acceptor
A	HIS866	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

site_id	MCSA2
Number of Residues	4
Details	M-CSA 93

Chain	Residue	Details
B	GLU559	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	LYS691	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
B	ASP767	activator, electrostatic stabiliser, hydrogen bond acceptor
B	HIS866	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

site_id	MCSA3
Number of Residues	4
Details	M-CSA 93

Chain	Residue	Details
C	GLU559	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	LYS691	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
C	ASP767	activator, electrostatic stabiliser, hydrogen bond acceptor
C	HIS866	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

site_id	MCSA4
Number of Residues	4
Details	M-CSA 93

Chain	Residue	Details
D	GLU559	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	LYS691	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
D	ASP767	activator, electrostatic stabiliser, hydrogen bond acceptor
D	HIS866	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)